GENERAL INFO

Title: 000145331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -504.465934490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1697 0.7713 1.0216 1.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9026 -75.3891 -73.9357 -1.2525 -0.5310 1.7322

JOB |

Energies

Energy Value Units
SCF Done: -504.466001514 Eh
Zero-point correction 0.262885 Eh
Thermal correction to Energy 0.276306 Eh
Thermal correction to Enthalpy 0.277250 Eh
Thermal correction to Gibbs Free Energy 0.222697 Eh
Sum of electronic and zero-point Energies -504.203116 Eh
Sum of electronic and thermal Energies -504.189695 Eh
Sum of electronic and thermal Enthalpies -504.188751 Eh
Sum of electronic and thermal Free Energies -504.243305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2773 1.1433 0.5318 1.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7589 -73.9362 -75.6924 -0.4049 -0.3044 1.5697

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